[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 763904
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(onc1Cc1ccccc1)CN(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1onc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C18H23N5O/c1-3-7-15-11-16(21-20-15)12-23(2)13-18-19-17(22-24-18)10-14-8-5-4-6-9-14/h4-6,8-9,11H,3,7,10,12-13H2,1-2H3,(H,20,21)
• InChIKey: KGHINSLGOSCLOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• 别名: 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.405349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.352681
• LogD (pH = 7.4): 3.4704566
• Log P: 3.4721851
• 摩尔折射率: 95.9426 cm^3
• 极化性: 35.683174 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.53
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6